Cargando…
Transferable Machine-Learning Model of the Electron Density
[Image: see text] The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework to machine-learn the valenc...
| Autores principales: | , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6346381/ https://www.ncbi.nlm.nih.gov/pubmed/30693325 http://dx.doi.org/10.1021/acscentsci.8b00551 |